1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine

C13H20FN3O2S — CID 111394843

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCCS(C)(=O)=O
InChIInChI=1S/C13H20FN3O2S/c1-15-13(17-8-9-20(2,18)19)16-7-6-11-4-3-5-12(14)10-11/h3-5,10H,6-9H2,1-2H3,(H2,15,16,17)
InChIKeyXZMKBQXVAHLJRK-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.58
Rot. Bonds6

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111394843) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
PubChem CID111394843
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCCS(C)(=O)=O
InChIInChI=1S/C13H20FN3O2S/c1-15-13(17-8-9-20(2,18)19)16-7-6-11-4-3-5-12(14)10-11/h3-5,10H,6-9H2,1-2H3,(H2,15,16,17)
InChIKeyXZMKBQXVAHLJRK-UHFFFAOYSA-N
XLogP0.58
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea
CID 47481358
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394898
1-[2-(4-bromophenyl)sulfonylethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111768260
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839873
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111786979
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111396147
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111394961
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786978
2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111395569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine (CID 111394843) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine is C/N=C(/NCCc1cccc(F)c1)NCCS(C)(=O)=O.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is XZMKBQXVAHLJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-15-13(17-8-9-20(2,18)19)16-7-6-11-4-3-5-12(14)10-11/h3-5,10H,6-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 301.39 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111394843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).